Magnetic properties in Nb/Tc adsorbed gt-C3N4 monolayer

Publication date: Available online 27 September 2019Source: Physica E: Low-dimensional Systems and NanostructuresAuthor(s): Ai-Ming Hu, Hai-Jun Luo, Wen-Zhi XiaoAbstractBasing on ab initio calculations, we investigate the electronic structures and magnetic properties of triazine-based graphitic carbon nitride (gt-C3N4) sheets with adsorbed by Nb and Tc. Both Nb and Tc atoms energetically prefer to be adsorbed on the cavity site. Adsorptions lead to total magnetic moments of 1.00 μB per Nb or Tc atom. The magnetic moments on Nb anti-ferromagnetically couples with those on C and N atoms, but the spins between Nb atoms strongly ferromagneticially couple to each other. The system therefore becomes ferromagnetic (FM) semiconductor with reduced band-gap, and the estimated Curie temperature (TC) is much higher than room temperature. The magnetic moments of Tc adsorbed system ferromagnetically couple with each other. The adsorption of Tc atom changes the semiconducting gt-C3N4 into half metallic material. These findings indicate adsorptions of Nb/Tc lead to various magnetic characters that has potential application in future spintronics.

Source: Physica E: Low dimensional Systems and Nanostructures - September 29, 2019 Category: Nanotechnology Source Type: research